In this research at the first Metoprolol drug and its fullerene derivative were optimized. Natural bond orbital (NBO), nuclear Indepndent chemical shift (NICS) and finally IR calculations, for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of HOMO/LUMO, chemical...

Geometrical structure, nuclear magnetic resonance (N1,1It) chemical shielding tensors, and chemical shiftsof silicon and carbon nucler are investigated for twn infinite size zigzag and armchair single-walled siliconcarbide nanotabes (SiCNTs). Geometrical structures of SieNTs, Sit bonds and bond angles of St and Cvertices in both zigzag and armchair nanotubes, Indicate that bond lengths are appr...

In this research at the first Metoprolol drug and its fullerene derivative were optimized. Natural bond orbital (NBO), nuclear Indepndent chemical shift (NICS) and finally IR calculations, for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of HOMO/LUMO, chemical...